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DOE OSTI2020

Materials Data on La(SiP3)2 by Materials Project

LaSi2P6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen lanthanum molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.29 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.31 Å. In the third Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.29 Å. There are twelve inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the third P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the fourth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the fifth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the sixth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the seventh P1+ site, P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the eighth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the tenth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P1+ site, P1+ is bonded in a bent 120 degrees geometry to two Si4- atoms. In the twelfth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaSiP3 by Materials Project

LaSiP2P crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight lantano molecules; eight phosphane molecules; and two SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.27 Å. There are two inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaSiP3 by Materials Project

LaSiP2P crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of eight lantano molecules; eight phosphane molecules; and two SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.27 Å. In the second Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.28 Å. There are four inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the fourth P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗